methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate

C24H22N2O6S — CID 126324273

IUPACmethyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C(C#N)=C(SCCOc3ccccc3)NC(=O)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C24H22N2O6S/c1-30-23(28)16-10-8-15(9-11-16)19-18(14-25)22(26-21(27)20(19)24(29)31-2)33-13-12-32-17-6-4-3-5-7-17/h3-11,19-20H,12-13H2,1-2H3,(H,26,27)/t19-,20-/m1/s1
InChIKeyTUQAFEAZWZRRFE-WOJBJXKFSA-N
MW466.52 g/mol
LogP3.02
Rot. Bonds8

About methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate

methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate (PubChem CID 126324273) has the molecular formula C24H22N2O6S and a molecular weight of 466.52 g/mol. Its IUPAC name is methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
PubChem CID126324273
Molecular FormulaC24H22N2O6S
Molecular Weight466.52 g/mol
Exact Mass466.12
IUPAC Namemethyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
SMILESCOC(=O)c1ccc([C@@H]2C(C#N)=C(SCCOc3ccccc3)NC(=O)[C@@H]2C(=O)OC)cc1
InChIInChI=1S/C24H22N2O6S/c1-30-23(28)16-10-8-15(9-11-16)19-18(14-25)22(26-21(27)20(19)24(29)31-2)33-13-12-32-17-6-4-3-5-7-17/h3-11,19-20H,12-13H2,1-2H3,(H,26,27)/t19-,20-/m1/s1
InChIKeyTUQAFEAZWZRRFE-WOJBJXKFSA-N
XLogP3.02
TPSA114.72 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl (3S,4S)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324265
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126310019
methyl (3R,4R)-4-(3-bromophenyl)-5-cyano-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126333437
methyl (3R,4R)-5-cyano-2-oxo-4-phenyl-6-(2-phenylethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126155076
methyl (3S)-6-benzylsulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126456584
methyl 6-benzylsulfanyl-5-cyano-4-(4-ethylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 3710151
methyl (3S,4R)-6-[2-(2-chloroanilino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126319836
methyl (3S,4S)-6-benzylsulfanyl-5-cyano-4-(4-methoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 42498042
methyl (3S,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanyl-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126315958
methyl (3R,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324024
methyl (3S,4S)-5-cyano-6-[(3,4-dichlorophenyl)methylsulfanyl]-4-(4-methoxycarbonylphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 126324021
methyl 6-[2-(benzylamino)-2-oxoethyl]sulfanyl-5-cyano-4-(4-ethoxyphenyl)-2-oxo-3,4-dihydro-1H-pyridine-3-carboxylate
CID 5238750

Frequently Asked Questions

What is the IUPAC name of methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
The IUPAC name of methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate (CID 126324273) is methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate is COC(=O)c1ccc([C@@H]2C(C#N)=C(SCCOc3ccccc3)NC(=O)[C@@H]2C(=O)OC)cc1.
What is the InChIKey of methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
The InChIKey is TUQAFEAZWZRRFE-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H22N2O6S/c1-30-23(28)16-10-8-15(9-11-16)19-18(14-25)22(26-21(27)20(19)24(29)31-2)33-13-12-32-17-6-4-3-5-7-17/h3-11,19-20H,12-13H2,1-2H3,(H,26,27)/t19-,20-/m1/s1.
What are the key properties of methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate?
methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate has a molecular weight of 466.52 g/mol, XLogP of 3.02, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4R)-5-cyano-4-(4-methoxycarbonylphenyl)-2-oxo-6-(2-phenoxyethylsulfanyl)-3,4-dihydro-1H-pyridine-3-carboxylate is sourced from PubChem (CID 126324273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).